[Wien] HF error

[rahnama at hsu.ac.ir]

Dear Tran, 
Thank you very much for your reply. I have checked two files: CuBr2C6H7N2hy.corewf and CuBr2C6H7N2hy.inc. There are not any problem in two files but unfortunately this error appear in first cycle in Hf calculation. I do not know how to solve this problem? Thank you again for your comments. 
Rahnama 



From: tran at theochem.tuwien.ac.at 
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at> 
Sent: Monday, February 29, 2016 8:57:21 PM 
Subject: Re: [Wien] HF error 

Is the file CuBr2C6H7N2hy.corewf empty? If yes, then it probably means 
that the value of the "IPRINT" in CuBr2C6H7N2hy.inc are 0 instead of 1 
(see user's guide). CuBr2C6H7N2hy.corewf is the file which contains 
the core orbitals. 

Be careful that hybrid functionals are several orders of magnitude more 
expensive than LDA/GGA. 

F. Tran 

On Mon, 29 Feb 2016, rahnama at hsu.ac.ir wrote: 

> Dear Wien2k users: 
> 
> For Hybrid functional (HF) calculations, I have faced with this error: 
> 
> 
> 
> LAPW0 END 
> 
> LAPW0 END 
> 
> LAPW1 END 
> 
> LAPW2 END 
> 
> CORE END 
> 
> Forrtl: severe (64): input conversion error, unit 29, file /home/CuBr2C6H7N2hy/CuBr2C6H7N2hy.corewf 
> 
> Image PC Routine Line Source 
> 
> hf 0000000 Unknown Unknown Unknown 
> 
> … 
> 
> 
> 
> 
> 
> Please let me know, how to solve this problem? 
> 
> Regards, 
> 
> Rahnama 
> 
> 
> 
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